From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites

Abstract

Using first principles calculations we show that several alkali lead halides potentially present collective ferroelectric polarization. This should occur at least at the nanoscale; it could be detected macroscopically provided it is not concealed by lattice vibrations in the temperature range of stability of the cubic perovskite phase. For potassium lead halides and for alkali lead fluorides, remarkably, the ferroelectric behavior turns hyper-ferroelectric, suggesting a more robust ferroelectric polarization in spite of depolarization potentials induced by charge accumulation on surfaces or interfaces.

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• Atomistic origins of high-performance in hybrid halide perovskite solar cells
• Physics of thin-film ferroelectric oxides
• Direct Measurement of the Exciton Binding Energy and Effective Masses for Charge carriers in an Organic-Inorganic Tri-halide Perovskite
• Local polar fluctuations in lead halide perovskite crystals
• Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
• Tetragonal CH3NH3PbI3 Is Ferroelectric
• Understanding the Instability of the Halide Perovskite CsPbI${}_3$ through Temperature-Dependent Structural Analysis
• Electric displacement as the fundamental variable in electronic-structure calculations
• Hyperferroelectrics: proper ferroelectrics with persistent polarization
• Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction
• Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites

Cited by in corpus (1)

• On the microscopic mechanisms behind hyperferroelectricity